GENERAL INFO

Title: 000267905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N6O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.923736877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1671 5.0978 0.0055 6.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0441 -65.7424 -69.2596 3.7907 -0.0398 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -632.923736069 Eh
Zero-point correction 0.103266 Eh
Thermal correction to Energy 0.112969 Eh
Thermal correction to Enthalpy 0.113914 Eh
Thermal correction to Gibbs Free Energy 0.068678 Eh
Sum of electronic and zero-point Energies -632.820470 Eh
Sum of electronic and thermal Energies -632.810767 Eh
Sum of electronic and thermal Enthalpies -632.809822 Eh
Sum of electronic and thermal Free Energies -632.855058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0791 5.1684 0.0087 6.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8631 -66.4458 -69.2595 3.9362 -0.0436 -0.0042

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